4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole

C18H17NO2 — CID 10945800

IUPAC4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole
SMILESC1=C(c2ccc3c(c2)OCO3)CCN1Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-4-14(5-3-1)11-19-9-8-16(12-19)15-6-7-17-18(10-15)21-13-20-17/h1-7,10,12H,8-9,11,13H2
InChIKeyGVXQKVSHEXVVST-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.66
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole

4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole (PubChem CID 10945800) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole
PubChem CID10945800
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole
SMILESC1=C(c2ccc3c(c2)OCO3)CCN1Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-4-14(5-3-1)11-19-9-8-16(12-19)15-6-7-17-18(10-15)21-13-20-17/h1-7,10,12H,8-9,11,13H2
InChIKeyGVXQKVSHEXVVST-UHFFFAOYSA-N
XLogP3.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
CID 94943131
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
(3S,4S)-N-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-phenylpiperidin-4-amine
CID 124909525
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
CID 70775023
3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid
CID 139688814
[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(4-benzylpiperazin-1-yl)methanone
CID 22515266
6-(1,3-benzodioxol-5-yl)-N-(1-benzylpyrrolidin-3-yl)-7,8a-dihydro-1H-imidazo[1,2-a]pyrazin-8-imine
CID 142157586
4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
CID 101241659
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8559384
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111845557

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole (CID 10945800) is 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole is C1=C(c2ccc3c(c2)OCO3)CCN1Cc1ccccc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole?
The InChIKey is GVXQKVSHEXVVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-4-14(5-3-1)11-19-9-8-16(12-19)15-6-7-17-18(10-15)21-13-20-17/h1-7,10,12H,8-9,11,13H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole?
4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole has a molecular weight of 279.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole is sourced from PubChem (CID 10945800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).